N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide

C15H12Cl2N6O8 — CID 135083420

IUPACN-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
SMILESO=[N+]([O-])c1cc(Cl)ccc1N(CCCN(c1ccc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N6O8/c16-10-2-4-12(14(8-10)20(24)25)18(22(28)29)6-1-7-19(23(30)31)13-5-3-11(17)9-15(13)21(26)27/h2-5,8-9H,1,6-7H2
InChIKeyFLZNOWSVRHBMER-UHFFFAOYSA-N
MW475.20 g/mol
LogP3.90
Rot. Bonds10

About N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide

N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide (PubChem CID 135083420) has the molecular formula C15H12Cl2N6O8 and a molecular weight of 475.20 g/mol. Its IUPAC name is N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide.

Molecular Properties

Compound NameN-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
PubChem CID135083420
Molecular FormulaC15H12Cl2N6O8
Molecular Weight475.20 g/mol
Exact Mass474.01
IUPAC NameN-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
SMILESO=[N+]([O-])c1cc(Cl)ccc1N(CCCN(c1ccc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N6O8/c16-10-2-4-12(14(8-10)20(24)25)18(22(28)29)6-1-7-19(23(30)31)13-5-3-11(17)9-15(13)21(26)27/h2-5,8-9H,1,6-7H2
InChIKeyFLZNOWSVRHBMER-UHFFFAOYSA-N
XLogP3.90
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
1-(N-(4-chloro-2-nitrophenyl)anilino)ethanol
CID 153374065
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
(4-chloro-2-nitro-N-nitrosoanilino) nitrate
CID 19994155
3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
CID 54997319

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide?
The IUPAC name of N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide (CID 135083420) is N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide.
What is the SMILES notation for N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide?
The canonical SMILES for N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide is O=[N+]([O-])c1cc(Cl)ccc1N(CCCN(c1ccc(Cl)cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide?
The InChIKey is FLZNOWSVRHBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O8/c16-10-2-4-12(14(8-10)20(24)25)18(22(28)29)6-1-7-19(23(30)31)13-5-3-11(17)9-15(13)21(26)27/h2-5,8-9H,1,6-7H2.
What are the key properties of N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide?
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide has a molecular weight of 475.20 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide is sourced from PubChem (CID 135083420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).